Simulation on the Static and Dynamic Properties of Linear, Comb-like and Star-like Polymers†

doi:10.7503/cjcu20160059

Abstract

Abstract:

We studied the static and dynamic properties of linear, comb-like and star-like polymers by means of molecular dynamics method. We found star-like polymers had the smallest size, and linear polymers had the largest size at the same chain length. Changing the chain topologies from linear to comb-like and star-like will lead to the great dependence of the scaling relationship of radius of gyration on both the degree of polymerization and the number of side chains or the arms. For star polymers, the increase of the number of arms results inthe decrease of the radius of gyration and increase of the diffusion coefficients. Moreover, the scaling relationship for radius of gyrations for star polymers and comb polymer is also obtained. These results may help people understand the physical insight of the topological structure dependence on the static and dynamic properties of polymer chains.

Key words: Molecular dynamics simulation, Star-like polymer, Comb-like polymer, Radius of gyration, Diffusion coefficient

CLC Number:

O631

TrendMD:

PAN Kai, ZHU Youliang, FU Cuiliu, HUANG Yineng, SUN Zhaoyan. Simulation on the Static and Dynamic Properties of Linear, Comb-like and Star-like Polymers^†[J]. Chem. J. Chinese Universities, 2016, 37(6): 1196.

Figures/Tables 9

Fig.1 Sketch for the topologies of the studied polymer chains

Fig.2 Radius of gyration(A) and diffusion coefficient(B) of polymers as functions of the degree of polymerizationa. Linear polymer; b. comb-like polymer; c. 5-arm-star-like polymer.

Fig.3 Degree of polymerization dependence of the geometrical shrinking factors for comb-like(a) and 3-arm star-like(b) and 5-arm star-like(c) polymers

Fig.4 Reduced radius of gyration of star-like polymer <Rg>/f -0.402 as a function of the degree of polymerization N

Fig.5 Static structure factors[k<Rg>2S(k)/N] as functions of wave number k weighted radium of gyration(k<Rg>) for star-like polymers with arm number f=3(A) and f=15(B)

Fig.6 Sketches for the shape of star-like polymers with different number of arms with N=90

Fig.7 Diffusion coefficients(D)(A) and reduced diffusion coefficients(D/f 0.227)(B) as functions of the degree of polymerization(N) for star-like polymers

Fig.8 Reduced radius of gyration(A) and the diffusion coefficient(B) of the comb-like polymer with n=2, 3, 4 or 5 as a function of NInset of (A) is the radius of gyration of the comb-like polymer.

Table 1 Scaling exponent of the radius of gyration for comb-like polymer

Exponent	n=2	n=3	n=4	n=5	Average
ν	0.594	0.598	0.599	0.603	0.599
α	-0.298	-0.321	-0.324	-0.319	-0.316

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